N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 787433
• Molecular Formular: C29H29N3O3S2
• Molecular Mass: 531.68886
• Monoisotopic Mass: 531.1650338
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C29H29N3O3S2/c1-19-9-12-37-27(19)29(33)32(16-20-5-8-25-26(13-20)35-18-34-25)17-22-14-21-6-7-23(36-2)15-24(21)30-28(22)31-10-3-4-11-31/h5-9,12-15H,3-4,10-11,16-18H2,1-2H3
• InChIKey: XNHLAALWQPAGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-N-{[7-(methylsulfanyl)-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-{[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.521455
• LogD (pH = 7.4): 6.6617627
• Log P: 6.6638913
• Molar Refractivity: 150.8163 cm^3
• Polarizability: 58.18063 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.97
• LOG S: -7.09
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6